CompChem-Database: compound details

CompChem-Database: details for selected entry

DB16160_p7 (12873)

Formula C₃₀H₄₄FN₅O₃

MW 541.71

InChIKey YCXOHEXZVKOGEV-OZEJEOHSNA-P

Entry_Date 2023-09-01

Net_Charge 2

Number_Atoms 83

Number_Heavy_Atoms 39

Number_Rings 5

Number_Bonds 87

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 8

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 1

XLogP3 0

XLogP 1.37

logP 3.009

PSA 86.95

MR 166.272

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 233.89181

PM7_Total_Energy_ev -6545.37063

PM7_Electronic_Energy_ev -68603.98452

PM7_Dipole_Debye 43.48935

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.609

PM7_LUMO_Energy_ev -6.521

PM7_COSMO_Area_square_ang 550.93

PM7_COSMO_Volue_cubic_ang 683.04

PM7_Electron_Affinity_ev 6.521

PM7_Ionization_Energy_ev 12.609

PM7_Energy_Gap_ev 6.088

PM7_Global_Hardness_ev 3.044

PM7_Global_Softness_ev 0.328515111695138

PM7_Chemical_Potential_ev -9.565

PM7_Electronigativity_ev 9.565

PM7_Back_Donation_Energy_ev -0.761

PM7_Electrophilicity_ev 15.027796484888304

OPENEYE_Name 1-[6-[(4-fluorophenyl)methyl]-5-(hydroxymethyl)-3,3-dimethyl-2~{H}-pyrrolo[3,2-b]pyridin-1-yl]-2-[(1~{R},2~{R},5~{R})-5-methyl-2-[[(3~{R},4~{S})-3-methylmorpholin-4-ium-4-yl]methyl]piperazin-4-ium-1-yl]ethanone

SMILES c1cc(ccc1Cc2cc3c(nc2CO)C(CN3C(=O)CN4CC([NH2+]CC4C[NH+]5CCOCC5C)C)(C)C)F

Canonical_SMILES OCc1nc2c(cc1Cc1ccc(cc1)F)N(CC2(C)C)C(=O)CN1C[C@@H](C)[NH2+]C[C@@H]1C[N@H+]1CCOC[C@H]1C

InChI 1/C30H42FN5O3/c1-20-14-35(25(13-32-20)15-34-9-10-39-18-21(34)2)16-28(38)36-19-30(3,4)29-27(36)12-23(26(17-37)33-29)11-22-5-7-24(31)8-6-22/h5-8,12,20-21,25,32,37H,9-11,13-19H2,1-4H3/p+2/fC30H44FN5O3/h32,34H/q+2

InChI_3D 1S/C30H42FN5O3/c1-20-14-35(25(13-32-20)15-34-9-10-39-18-21(34)2)16-28(38)36-19-30(3,4)29-27(36)12-23(26(17-37)33-29)11-22-5-7-24(31)8-6-22/h5-8,12,20-21,25,32,37H,9-11,13-19H2,1-4H3/p+2/t20-,21-,25-/m1/s1

AuxInfo 1/1/N:23,24,25,26,1,2,3,4,13,17,27,5,14,15,30,29,28,18,16,20,21,6,7,9,19,11,8,12,10,22,39,32,31,35,34,33,38,36,37/E:(3,4)(5,6)(7,8)/F:m/E:m/rA:83cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+NNN+OOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;s1d2;d5;s5;s3d4;d8;s7;;;;;;s13;;s14;s15;s18;s10s16;s20;s21;s22;s22;s6s7;s11;s12;s19;s10d11;s14s20;s8s12s16;s15s19s29;s13s21s30;d12;s17s18;s28;s9;s1;s2;s3;s4;s5;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s21;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s32;s38;s32;s35;/rC:-2.5981,.4899,0;-1.735,1.995,0;-3.4701,.99,0;-2.607,2.495,0;.868,.5079,0;-1.735,.995,0;;1.736,0,0;-3.4789,1.9951,0;1.736,-1.0071,0;0,-1.0058,0;3.0029,1.262,0;4.1627,5.9168,0;6.2487,2.8386,0;5.6262,.9328,0;3.2858,-.5036,0;3.4902,6.6638,0;4.7796,7.8247,0;5.2656,2.6297,0;6.6093,1.1417,0;5.4522,7.0776,0;2.6938,-1.3184,0;8.3414,.8914,0;6.531,8.4555,0;4.2093,-2.1935,0;2.287,-2.2319,0;-.8675,.4975,0;-.8653,-1.507,0;3.981,1.4699,0;5.203,4.3786,0;.868,-1.5037,0;6.9254,2.0957,0;2.6938,.311,0;4.9592,1.6778,0;5.1403,6.1274,0;2.3337,2.0052,0;3.7952,7.6216,0;-1.7306,-2.0082,0;-4.3464,2.4926,0;-2.5959,-.0101,0;-1.3023,2.2456,0;-3.9016,.7374,0;-2.6069,2.995,0;.868,1.0079,0;4.3509,5.4535,0;3.7389,5.6514,0;6.0605,3.3019,0;6.6717,3.1052,0;5.8131,.469,0;5.2017,.6686,0;3.6573,-.169,0;3.6574,-.8382,0;3.1831,6.2692,0;3.0478,6.8969,0;4.5942,8.289,0;5.2042,8.0888,0;4.7703,2.6984,0;6.6258,.642,0;5.8932,6.842,0;8.4129,1.3863,0;8.2698,.3966,0;8.8362,.8199,0;6.1374,8.7637,0;6.9247,8.1473,0;6.8393,8.8492,0;4.4593,-1.7605,0;4.6423,-2.4435,0;3.9593,-2.6265,0;2.7438,-2.4353,0;1.8302,-2.0285,0;2.0836,-2.6887,0;-.6187,.9312,0;-1.1162,.0637,0;-.6147,-1.9397,0;-1.1159,-1.0744,0;3.8771,1.959,0;4.0849,.9808,0;4.7033,4.3607,0;5.7026,4.3965,0;7.2325,2.4903,0;-1.7299,-2.5082,0;7.3665,1.8601,0;5.6354,6.0573,0;

Duplicates DB16160_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16160_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16160_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16160_p7.sdf

Formula	C₃₀H₄₄FN₅O₃
MW	541.71
InChIKey	YCXOHEXZVKOGEV-OZEJEOHSNA-P
Entry_Date	2023-09-01
Net_Charge	2
Number_Atoms	83
Number_Heavy_Atoms	39
Number_Rings	5
Number_Bonds	87
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	8
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	1
XLogP3	0
XLogP	1.37
logP	3.009
PSA	86.95
MR	166.272
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	233.89181
PM7_Total_Energy_ev	-6545.37063
PM7_Electronic_Energy_ev	-68603.98452
PM7_Dipole_Debye	43.48935
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.609
PM7_LUMO_Energy_ev	-6.521
PM7_COSMO_Area_square_ang	550.93
PM7_COSMO_Volue_cubic_ang	683.04
PM7_Electron_Affinity_ev	6.521
PM7_Ionization_Energy_ev	12.609
PM7_Energy_Gap_ev	6.088
PM7_Global_Hardness_ev	3.044
PM7_Global_Softness_ev	0.328515111695138
PM7_Chemical_Potential_ev	-9.565
PM7_Electronigativity_ev	9.565
PM7_Back_Donation_Energy_ev	-0.761
PM7_Electrophilicity_ev	15.027796484888304
OPENEYE_Name	1-[6-[(4-fluorophenyl)methyl]-5-(hydroxymethyl)-3,3-dimethyl-2~{H}-pyrrolo[3,2-b]pyridin-1-yl]-2-[(1~{R},2~{R},5~{R})-5-methyl-2-[[(3~{R},4~{S})-3-methylmorpholin-4-ium-4-yl]methyl]piperazin-4-ium-1-yl]ethanone
SMILES	c1cc(ccc1Cc2cc3c(nc2CO)C(CN3C(=O)CN4CC([NH2+]CC4C[NH+]5CCOCC5C)C)(C)C)F
Canonical_SMILES	OCc1nc2c(cc1Cc1ccc(cc1)F)N(CC2(C)C)C(=O)CN1C[C@@H](C)[NH2+]C[C@@H]1C[N@H+]1CCOC[C@H]1C
InChI	1/C30H42FN5O3/c1-20-14-35(25(13-32-20)15-34-9-10-39-18-21(34)2)16-28(38)36-19-30(3,4)29-27(36)12-23(26(17-37)33-29)11-22-5-7-24(31)8-6-22/h5-8,12,20-21,25,32,37H,9-11,13-19H2,1-4H3/p+2/fC30H44FN5O3/h32,34H/q+2
InChI_3D	1S/C30H42FN5O3/c1-20-14-35(25(13-32-20)15-34-9-10-39-18-21(34)2)16-28(38)36-19-30(3,4)29-27(36)12-23(26(17-37)33-29)11-22-5-7-24(31)8-6-22/h5-8,12,20-21,25,32,37H,9-11,13-19H2,1-4H3/p+2/t20-,21-,25-/m1/s1
AuxInfo	1/1/N:23,24,25,26,1,2,3,4,13,17,27,5,14,15,30,29,28,18,16,20,21,6,7,9,19,11,8,12,10,22,39,32,31,35,34,33,38,36,37/E:(3,4)(5,6)(7,8)/F:m/E:m/rA:83cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+NNN+OOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;s1d2;d5;s5;s3d4;d8;s7;;;;;;s13;;s14;s15;s18;s10s16;s20;s21;s22;s22;s6s7;s11;s12;s19;s10d11;s14s20;s8s12s16;s15s19s29;s13s21s30;d12;s17s18;s28;s9;s1;s2;s3;s4;s5;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s21;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s32;s38;s32;s35;/rC:-2.5981,.4899,0;-1.735,1.995,0;-3.4701,.99,0;-2.607,2.495,0;.868,.5079,0;-1.735,.995,0;;1.736,0,0;-3.4789,1.9951,0;1.736,-1.0071,0;0,-1.0058,0;3.0029,1.262,0;4.1627,5.9168,0;6.2487,2.8386,0;5.6262,.9328,0;3.2858,-.5036,0;3.4902,6.6638,0;4.7796,7.8247,0;5.2656,2.6297,0;6.6093,1.1417,0;5.4522,7.0776,0;2.6938,-1.3184,0;8.3414,.8914,0;6.531,8.4555,0;4.2093,-2.1935,0;2.287,-2.2319,0;-.8675,.4975,0;-.8653,-1.507,0;3.981,1.4699,0;5.203,4.3786,0;.868,-1.5037,0;6.9254,2.0957,0;2.6938,.311,0;4.9592,1.6778,0;5.1403,6.1274,0;2.3337,2.0052,0;3.7952,7.6216,0;-1.7306,-2.0082,0;-4.3464,2.4926,0;-2.5959,-.0101,0;-1.3023,2.2456,0;-3.9016,.7374,0;-2.6069,2.995,0;.868,1.0079,0;4.3509,5.4535,0;3.7389,5.6514,0;6.0605,3.3019,0;6.6717,3.1052,0;5.8131,.469,0;5.2017,.6686,0;3.6573,-.169,0;3.6574,-.8382,0;3.1831,6.2692,0;3.0478,6.8969,0;4.5942,8.289,0;5.2042,8.0888,0;4.7703,2.6984,0;6.6258,.642,0;5.8932,6.842,0;8.4129,1.3863,0;8.2698,.3966,0;8.8362,.8199,0;6.1374,8.7637,0;6.9247,8.1473,0;6.8393,8.8492,0;4.4593,-1.7605,0;4.6423,-2.4435,0;3.9593,-2.6265,0;2.7438,-2.4353,0;1.8302,-2.0285,0;2.0836,-2.6887,0;-.6187,.9312,0;-1.1162,.0637,0;-.6147,-1.9397,0;-1.1159,-1.0744,0;3.8771,1.959,0;4.0849,.9808,0;4.7033,4.3607,0;5.7026,4.3965,0;7.2325,2.4903,0;-1.7299,-2.5082,0;7.3665,1.8601,0;5.6354,6.0573,0;
Duplicates	DB16160_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16160_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16160_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16160_p7.sdf